methyl 4-{2-amino-3-cyano-7-methyl-5H,7H-thieno[3,4-b]pyridin-4-yl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 602468
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: c1(c2c3c(nc(c2C#N)N)C(SC3)C)c(n[nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1c1c(C#N)c(N)nc2c1CSC2C
• InChI: InChI=1S/C14H13N5O2S/c1-6-11-9(5-22-6)10(7(3-15)13(16)18-11)8-4-17-19-12(8)14(20)21-2/h4,6H,5H2,1-2H3,(H2,16,18)(H,17,19)
• InChIKey: UUXNQWOKVHUIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-amino-3-cyano-7-methyl-5H,7H-thieno[3,4-b]pyridin-4-yl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{2-amino-3-cyano-7-methyl-5H,7H-thieno[3,4-b]pyridin-4-yl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-(2-amino-3-cyano-7-methyl-5,7-dihydrothieno[3,4-b]pyridin-4-yl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.095703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4790429
• LogD (pH = 7.4): 1.4782279
• Log P: 1.4790962
• 摩尔折射率: 85.2829 cm^3
• 极化性: 32.474323 Å^3
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 3